Information card for entry 7034097

Structure parameters

• Chemical name: SB-28
• Formula: C56 H50 Br Cl Cu N3 O P2 S2
• Calculated formula: C56 H50 Br Cl Cu N3 O P2 S2
• SMILES: c1(ccc(cc1)Br)NC(N/N=C/c1cccc2ccccc12)=[S][Cu](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CS(C)=O
• Title of publication: Synthesis, X-ray structure and in vitro cytotoxicity studies of Cu(I/II) complexes of thiosemicarbazone: Special emphasis on their interactions with DNA
• Authors of publication: Bhakat, Saswati; Chakraborty, Ayon; Dash, Subhashree Priyadarsini; Panda, Alok K.; Acharyya, Rama; Biswas, Ashis; Mukhopadhyay, Subhadip; Bhutia, Sujit; Crochet, Aurelien; Patil, Yogesh prakash; Nethaji, Munirathinam; Dinda, Rupam
• Journal of publication: Dalton Trans.
• Year of publication: 2015
• a: 9.6604 ± 0.0005 Å
• b: 13.1537 ± 0.0006 Å
• c: 20.3412 ± 0.001 Å
• α: 99.305 ± 0.004°
• β: 94.696 ± 0.004°
• γ: 93.57 ± 0.004°
• Cell volume: 2534.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No